LAMMPS (12 Jun 2025 - Development - patch_12Jun2025-356-gfb9a39f1cf-modified)
  using 1 OpenMP thread(s) per MPI task
# Testsystem for core-shell model compared to Mitchel and Finchham
# Shamelessly copied from in.coreshell.dsf but this script uses Wolf summation.

# ------------------------ INITIALIZATION ----------------------------

units 		metal
dimension	3
boundary	p	p	p
atom_style	full

# ----------------------- ATOM DEFINITION ----------------------------

fix csinfo all property/atom i_CSID
read_data data.coreshell fix csinfo NULL CS-Info
Reading data file ...
  orthogonal box = (0 0 0) to (24.09597 24.09597 24.09597)
  1 by 1 by 1 MPI processor grid
  reading atoms ...
  432 atoms
  scanning bonds ...
  1 = max bonds/atom
  orthogonal box = (0 0 0) to (24.09597 24.09597 24.09597)
  1 by 1 by 1 MPI processor grid
  reading bonds ...
  216 bonds
Finding 1-2 1-3 1-4 neighbors ...
  special bond factors lj:    0        0        0       
  special bond factors coul:  0        0        0       
     1 = max # of 1-2 neighbors
     0 = max # of 1-3 neighbors
     0 = max # of 1-4 neighbors
     1 = max # of special neighbors
  special bonds CPU = 0.000 seconds
  read_data CPU = 0.004 seconds

group cores type 1 2
216 atoms in group cores
group shells type 3 4
216 atoms in group shells

neighbor 2.0 bin
comm_modify vel yes

# ------------------------ FORCE FIELDS ------------------------------

pair_style   born/coul/wolf/cs 0.1 20.0 20.0    # A, rho, sigma=0, C, D
pair_coeff   * *      0.0 1.000   0.00  0.00   0.00
pair_coeff   3 3    487.0 0.23768 0.00  1.05   0.50 #Na-Na
pair_coeff   3 4 145134.0 0.23768 0.00  6.99   8.70 #Na-Cl
pair_coeff   4 4 405774.0 0.23768 0.00 72.40 145.40 #Cl-Cl

bond_style harmonic
bond_coeff 1 63.014 0.0
bond_coeff 2 25.724 0.0

# ------------------------ Equilibration Run -------------------------------

reset_timestep 0

thermo 50
thermo_style custom step etotal pe ke temp press              epair evdwl ecoul elong ebond fnorm fmax vol

compute CSequ all temp/cs cores shells

# output via chunk method

#compute prop all property/atom i_CSID
#compute cs_chunk all chunk/atom c_prop
#compute cstherm all temp/chunk cs_chunk temp internal com yes cdof 3.0
#fix ave_chunk all ave/time 100 1 100 c_cstherm file chunk.dump mode vector

thermo_modify temp CSequ

# velocity bias option

velocity all create 1427 134 dist gaussian mom yes rot no bias yes temp CSequ
Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
Neighbor list info ...
  update: every = 1 steps, delay = 0 steps, check = yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 22
  ghost atom cutoff = 22
  binsize = 11, bins = 3 3 3
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair born/coul/wolf/cs, perpetual
      attributes: half, newton on
      pair build: half/bin/newton
      stencil: half/bin/3d
      bin: standard
velocity all scale 1427 temp CSequ

fix thermoberendsen all temp/berendsen 1427 1427 0.4
fix nve all nve
fix_modify thermoberendsen temp CSequ

# 2 fmsec timestep

timestep 0.002
run 500
Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 8.833 | 8.833 | 8.833 Mbytes
   Step         TotEng         PotEng         KinEng          Temp          Press          E_pair         E_vdwl         E_coul         E_long         E_bond         Fnorm           Fmax          Volume    
         0  -637.41039     -677.06805      39.657659      1427          -21302.622     -677.06805      1.6320365     -678.70009      0              0              1.2935454e-14  3.3306691e-15  13990.5      
        50  -635.62711     -667.67134      32.044236      1153.0465     -4533.0717     -669.45724      37.76997      -707.22721      0              1.7858939      9.6844521      2.2001656      13990.5      
       100  -632.76337     -662.83035      30.066977      1081.8989     -3492.8736     -664.98454      39.197093     -704.18164      0              2.1541967      11.063962      2.1543406      13990.5      
       150  -630.82538     -663.70056      32.875182      1182.9464     -74.330324     -666.12202      46.263665     -712.38569      0              2.4214607      11.739683      2.7558416      13990.5      
       200  -629.1541      -664.54637      35.39227       1273.5187     -1707.5508     -666.87772      41.796197     -708.67391      0              2.3313445      10.594804      3.0025376      13990.5      
       250  -627.86587     -662.60879      34.742918      1250.1531     -1258.7537     -665.21416      43.017024     -708.23118      0              2.6053655      10.576999      1.8400985      13990.5      
       300  -627.10755     -664.12897      37.021419      1332.1403     -1891.3466     -666.39618      40.769593     -707.16577      0              2.2672094      9.412943       1.2434258      13990.5      
       350  -626.27558     -665.04303      38.767449      1394.9676     -1436.8514     -667.47081      41.854746     -709.32556      0              2.4277827      10.304721      1.977594       13990.5      
       400  -625.55098     -661.86388      36.312896      1306.6455     -331.92076     -664.4632       44.426542     -708.88975      0              2.599325       11.081635      2.1734468      13990.5      
       450  -624.88626     -661.07359      36.187328      1302.1272     -2325.834      -663.6031       39.662697     -703.26579      0              2.5295037      9.9810051      1.3068929      13990.5      
       500  -623.87093     -660.24145      36.370525      1308.7192      410.85325     -662.86944      45.869201     -708.73864      0              2.6279857      10.592786      1.8162328      13990.5      
Loop time of 3.83835 on 1 procs for 500 steps with 432 atoms

Performance: 22.510 ns/day, 1.066 hours/ns, 130.264 timesteps/s, 56.274 katom-step/s
99.7% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 3.7474     | 3.7474     | 3.7474     |   0.0 | 97.63
Bond    | 0.00049769 | 0.00049769 | 0.00049769 |   0.0 |  0.01
Neigh   | 0.064752   | 0.064752   | 0.064752   |   0.0 |  1.69
Comm    | 0.019706   | 0.019706   | 0.019706   |   0.0 |  0.51
Output  | 0.0001884  | 0.0001884  | 0.0001884  |   0.0 |  0.00
Modify  | 0.0044639  | 0.0044639  | 0.0044639  |   0.0 |  0.12
Other   |            | 0.00139    |            |       |  0.04

Nlocal:            432 ave         432 max         432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9328 ave        9328 max        9328 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         297280 ave      297280 max      297280 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297280
Ave neighs/atom = 688.14815
Ave special neighs/atom = 1
Neighbor list builds = 21
Dangerous builds = 0

unfix thermoberendsen

# ------------------------ Dynamic Run -------------------------------

run 1000
Generated 0 of 6 mixed pair_coeff terms from geometric mixing rule
Per MPI rank memory allocation (min/avg/max) = 8.835 | 8.835 | 8.835 Mbytes
   Step         TotEng         PotEng         KinEng          Temp          Press          E_pair         E_vdwl         E_coul         E_long         E_bond         Fnorm           Fmax          Volume    
       500  -623.87093     -660.24145      36.370525      1308.7192      410.85325     -662.86944      45.869201     -708.73864      0              2.6279857      10.592786      1.8162328      13990.5      
       550  -623.95762     -659.99899      36.041371      1296.8752     -442.62446     -662.68699      44.004419     -706.69141      0              2.6879934      10.936057      1.7358509      13990.5      
       600  -624.04214     -661.21748      37.175332      1337.6785      47.615827     -663.76133      45.009742     -708.77107      0              2.5438548      11.431366      2.1185464      13990.5      
       650  -623.98279     -661.85255      37.86976       1362.6661     -1708.3822     -664.31138      40.933446     -705.24483      0              2.4588297      9.7960191      1.4159905      13990.5      
       700  -624.02941     -661.57484      37.54543       1350.9958     -124.09555     -663.95322      44.666401     -708.61962      0              2.3783802      10.518712      2.0854583      13990.5      
       750  -624.03935     -661.11619      37.076839      1334.1345     -1163.2729     -663.82553      42.121898     -705.94743      0              2.7093401      10.634857      1.9381643      13990.5      
       800  -623.98709     -659.43647      35.449379      1275.5736     -285.65698     -662.23781      44.650233     -706.88805      0              2.8013482      11.834589      3.4506382      13990.5      
       850  -623.96081     -661.77924      37.818424      1360.8189     -814.33423     -664.38161      42.860203     -707.24181      0              2.6023726      10.766446      2.9211124      13990.5      
       900  -623.96136     -662.98419      39.022836      1404.1572      308.13427     -665.65877      45.053195     -710.71196      0              2.674577       11.028801      1.849428       13990.5      
       950  -623.91048     -660.63827      36.727782      1321.5744     -445.30324     -663.79804      43.948361     -707.7464       0              3.1597713      11.852051      1.8238436      13990.5      
      1000  -623.90541     -661.03476      37.129347      1336.0239      522.56512     -663.50214      45.863226     -709.36537      0              2.4673804      10.949278      1.8613939      13990.5      
      1050  -624.01134     -660.99078      36.979436      1330.6296     -1710.3016     -663.67763      41.056064     -704.73369      0              2.6868468      10.865346      2.2154277      13990.5      
      1100  -624.02638     -660.86662      36.840234      1325.6207      1151.0539     -663.50662      47.207245     -710.71386      0              2.6400011      11.298126      1.8901165      13990.5      
      1150  -624.04419     -661.29811      37.25392       1340.5063      161.2738      -663.73728      45.222973     -708.96025      0              2.4391735      11.261125      2.2246652      13990.5      
      1200  -624.0863      -662.3992       38.312903      1378.6117     -1405.0749     -664.93108      41.728178     -706.65926      0              2.5318787      10.457748      2.1152357      13990.5      
      1250  -624.03032     -661.25566      37.225339      1339.4779      63.154463     -663.72627      45.086655     -708.81293      0              2.4706146      11.765856      2.2300173      13990.5      
      1300  -623.97473     -661.56171      37.586977      1352.4907     -763.75691     -663.80843      42.869744     -706.67818      0              2.2467247      10.099459      1.7629223      13990.5      
      1350  -623.93107     -660.30519      36.374123      1308.8487     -2388.1569     -663.0458       39.753199     -702.799        0              2.7406119      10.880921      2.6623055      13990.5      
      1400  -623.86434     -658.43411      34.569767      1243.9226      2266.7213     -660.94288      50.115904     -711.05879      0              2.5087728      11.531543      1.7899813      13990.5      
      1450  -623.85537     -661.5134       37.658023      1355.0472     -1431.7207     -664.17615      41.70296      -705.87911      0              2.6627515      11.29184       1.9784029      13990.5      
      1500  -623.79914     -659.74477      35.945623      1293.43       -183.49889     -662.61115      44.381296     -706.99245      0              2.8663859      11.0639        2.2725008      13990.5      
Loop time of 7.72446 on 1 procs for 1000 steps with 432 atoms

Performance: 22.370 ns/day, 1.073 hours/ns, 129.459 timesteps/s, 55.926 katom-step/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 7.5436     | 7.5436     | 7.5436     |   0.0 | 97.66
Bond    | 0.0010309  | 0.0010309  | 0.0010309  |   0.0 |  0.01
Neigh   | 0.13504    | 0.13504    | 0.13504    |   0.0 |  1.75
Comm    | 0.039507   | 0.039507   | 0.039507   |   0.0 |  0.51
Output  | 0.00037325 | 0.00037325 | 0.00037325 |   0.0 |  0.00
Modify  | 0.0019693  | 0.0019693  | 0.0019693  |   0.0 |  0.03
Other   |            | 0.002907   |            |       |  0.04

Nlocal:            432 ave         432 max         432 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:           9388 ave        9388 max        9388 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:         297199 ave      297199 max      297199 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 297199
Ave neighs/atom = 687.96065
Ave special neighs/atom = 1
Neighbor list builds = 45
Dangerous builds = 0
Total wall time: 0:00:11
